• 文献标题:   Adsorption-site dependence of electronic and magnetic properties of hydrogen impurities on bilayer graphene
  • 文献类型:   Article
  • 作  者:   MIRZADEH M, FARJAM M
  • 作者关键词:   graphene, bilayer graphene, hydrogen adsorption, magnetism
  • 出版物名称:   INTERNATIONAL JOURNAL OF MODERN PHYSICS B
  • ISSN:   0217-9792 EI 1793-6578
  • 通讯作者地址:   Inst Res Fundamental Sci IPM
  • 被引频次:   1
  • DOI:   10.1142/S0217979215501982
  • 出版年:   2015

▎ 摘  要

In bilayer graphene, the A and B sites in each layer have different local electronic structures due to the presence of the second layer. In this work, using first-principles calculations, we examine the effect of sublattice inequivalence on various properties of hydrogen defects in bilayer graphene. Density functional calculations show that induced magnetic moments by H adsorption on A and B sites of bilayer graphene are both equal to 1 mu B at zero temperature, but change slightly and develop a mismatch at finite temperature. We show how this variation follows from the fact that H on A site remains gapless but H on B site opens an energy gap. We also use a tight-binding model to explain the differences in band structures for H adsorption on A and B sites. The results obtained in this work suggest that there are important differences in electronic and magnetic properties between H adsorption on monolayer and bilayer graphene.